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AURORAFEINCHEMIE-ZINC05218852

MMsINC code: MMs00472967

Type: Ionized
Formula: C₁₉H₂₁N₂O₄-

SMILES:

O(c1ccc(NC(=O)NC(CC(C)C)C(=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C19H22N2O4/c1-13(2)12-17(18(22)23)21-19(24)20-14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,22,23)(H2,20,21,24)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8834 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 341.387 g/mol	logS: -5.02661	SlogP: 2.765	Reactive groups: 0

Topological Properties
Globularity: 0.0631277	Sterimol/B1: 2.45388	Sterimol/B2: 2.50975	Sterimol/B3: 5.23694
Sterimol/B4: 7.41917	Sterimol/L: 18.2724

Surface and Volume Properties
Accessible surface: 626.355	Positive charged surface: 364.456	Negative charged surface: 261.899	Volume: 334
Hydrophobic surface: 465.101	Hydrophilic surface: 161.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00472966
AURORAFEINCHEMIE-ZINC05218852